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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1175
CHEMBL1175
Compound Name DULOXETINE
ChEMBL Synonyms DULOXETINE HYDROCHLORIDE | CYMBALTA | DULOXETINE | DUCILTIA | Ariclaim | YENTREVE | Cymbalta | LY-248686
Max Phase 4 (Approved)
Trade Names CYMBALTA | DULOXETINE HYDROCHLORIDE | DUCILTIA | YENTREVE | Ariclaim
Molecular Formula C18H19NOS

Additional synonyms for CHEMBL1175 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNCC[C@H](Oc1cccc2ccccc12)c3cccs3
Standard InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4 ...
Download InChI
Standard InChI Key ZEUITGRIYCTCEM-KRWDZBQOSA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1175

Molecule Features

CHEMBL1175 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:Y Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Norepinephrine transporter inhibitor Norepinephrine transporter DailyMed PubMed
Serotonin transporter inhibitor Serotonin transporter DailyMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Biliary DyskinesiaD001657EFO:0007169biliary dyskinesia3ClinicalTrials
Fatigue Syndrome, ChronicD015673EFO:0004540chronic fatigue syndrome2ClinicalTrials
PainD010146EFO:0003843pain3ClinicalTrials
ClinicalTrials
Parkinson DiseaseD010300EFO:0002508Parkinson's disease3ClinicalTrials
StrokeD020521EFO:0000712stroke0ClinicalTrials
AnxietyD001007EFO:0005230anxiety3ClinicalTrials
ClinicalTrials
Attention Deficit Disorder with HyperactivityD001289EFO:0003888attention deficit hyperactivity disorder2ClinicalTrials
Depressive DisorderD003866EFO:0003761unipolar depression4ClinicalTrials
ATC
ClinicalTrials
MyalgiaD063806HP:0003326Myalgia2ClinicalTrials
Stress Disorders, Post-TraumaticD013313EFO:0001358post-traumatic stress disorder3ClinicalTrials
ClinicalTrials
Urinary IncontinenceD014549HP:0000020Urinary incontinence3ClinicalTrials
ClinicalTrials
Osteoarthritis, KneeD020370EFO:0004616osteoarthritis, knee3ClinicalTrials
SchizophreniaD012559EFO:0000692schizophrenia3ClinicalTrials
Cocaine-Related DisordersD019970EFO:0002610cocaine dependence1ClinicalTrials
DementiaD003704HP:0000726dementia3ClinicalTrials
Diabetic NeuropathiesD003929EFO:1000783diabetic neuropathy3ClinicalTrials
ClinicalTrials
NeuralgiaD009437EFO:0005762neuropathic pain2ClinicalTrials
AlcoholismD000437EFO:0003829alcohol dependence2ClinicalTrials
Diabetes MellitusD003920EFO:0000400diabetes mellitus2ClinicalTrials
OsteoarthritisD010003EFO:0002506osteoarthritis3ClinicalTrials
ClinicalTrials
FibromyalgiaD005356EFO:0005687fibromyalgia3ClinicalTrials
Multiple SclerosisD009103EFO:0003885multiple sclerosis3ClinicalTrials
ClinicalTrials

Clinical Data

ClinicalTrials.gov DULOXETINE
The Cochrane Collaboration DULOXETINE

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL1175. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL6184 Transporter Rattus norvegicus 1.000
CHEMBL222 Norepinephrine transporter Homo sapiens 1.000
CHEMBL228 Serotonin transporter Homo sapiens 1.000
CHEMBL313 Serotonin transporter Rattus norvegicus 0.998
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.776
CHEMBL238 Dopamine transporter Homo sapiens 0.595
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.489
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.215



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL6184 Transporter Rattus norvegicus 1.000
CHEMBL222 Norepinephrine transporter Homo sapiens 1.000
CHEMBL228 Serotonin transporter Homo sapiens 1.000
CHEMBL313 Serotonin transporter Rattus norvegicus 0.991
CHEMBL238 Dopamine transporter Homo sapiens 0.852
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.691
CHEMBL4869 Prion protein Homo sapiens 0.566
CHEMBL3048 Nitric-oxide synthase, brain Rattus norvegicus 0.302
CHEMBL3459 Serotonin 1b (5-HT1b) receptor Rattus norvegicus 0.216

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
297.4 297.1187 4.63 6 21.26 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.02 4.81 2.31 3 21 0.72

Structural Alerts

There are no structural alerts for CHEMBL1175

Compound Cross References

ATC N - NERVOUS SYSTEM
N06 - PSYCHOANALEPTICS
N06A - ANTIDEPRESSANTS
N06AX - Other antidepressants
N06AX21 - duloxetine

ChemSpider ChemSpider:ZEUITGRIYCTCEM-KRWDZBQOSA-N
DailyMed duloxetine hydrochloride
PubChem SID: 124893161 SID: 26719725 SID: 26757978 SID: 49681583
Wikipedia Duloxetine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1175



ACToR 116539-59-4
BindingDB 84745
Brenda 167769
ChEBI 36795
ChemicalBook CB8670379
DrugBank DB00476
DrugCentral 972
eMolecules 2729002
EPA CompTox Dashboard DTXSID6048385
FDA SRS O5TNM5N07U
Guide to Pharmacology 202
Human Metabolome Database HMDB0014619
IBM Patent System 0EF58940E745065D19172E32CF513EB9
LINCS LSM-3591
MolPort MolPort-003-847-038
NIH Clinical Collection SAM001247059
Nikkaji J550.708A
PDBe 29E
PharmGKB PA10066
PubChem 60835
PubChem: Thomson Pharma 14873633 14849439
SureChEMBL SCHEMBL8291
ZINC ZINC000001536779

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/ZEUITGRIYCTCEM-KRWDZBQOSA-N spacer
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